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Small molecule shape-fingerprints
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DOI：10.1021/ci049651v.png)
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摘要
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The optimal overlap between two molecular structures is a useful measure of shape similarity. However, it usually requires significant computation. This work describes the design of shape-fingerprints: binary bit strings that encode molecular shape. Standard measures of similarity between two shape-fingerprints are shown to be an excellent surrogate for similarity based on volume overlap but several orders of magnitude faster to compute. Consequently, shape-fingerprints can be used for clustering of large data sets, evaluating the diversity of compound libraries, as descriptors in SAR and as a prescreen for exact shape comparison against large virtual databases. Our results show that a small set of shapes can be used to build these fingerprints and that this set can be applied universally.
Keyword:
GAUSSIAN DESCRIPTION
CHEMICAL SIMILARITY
METRIC-SPACES
ROC CURVE
MDL KEYS
DESIGN
CONFORMATIONS
DESCRIPTORS
AREA
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5.3
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RADIOLOGYIF15.2
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